119869-04-4

Basic information

• Product Name: 5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine;OTAVA-BB 7020330435;5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine(SALTDATA: FREE)
• CAS NO: 119869-04-4
• Molecular Formula: C₁₁H₁₃N₃OS
• Molecular Weight: 235.31
• Mol File: 119869-04-4.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 425.7°C at 760 mmHg
• Flash Point: 211.2°C
• Appearance: /
• Density: 1.272g/cm³
• Vapor Pressure: 1.88E-07mmHg at 25°C
• Refractive Index: 1.631
• CAS DataBase Reference: 5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine(CAS DataBase Reference)
• NIST Chemistry Reference: 5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine(119869-04-4)
• EPA Substance Registry System: 5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine(119869-04-4)

Safety Data

• Hazardous Substances Data: 119869-04-4(Hazardous Substances Data)

Usage

InChI:InChI=1/C11H13N3OS/c1-7-3-4-9(8(2)5-7)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14)

Upstream product

• 13334-49-1 2-(2,4-dimethylphenoxy)acetic acid 
• 79-19-6 thiosemicarbazide 
• 105-67-9 2,4-Xylenol 
• 72293-69-7 (2,4-dimethylphenoxy)acetic acid hydrazide 
• 176450-08-1 ethyl 2-(2,4-dimethylphenoxy)acetate 

Downstream Products

• 1263183-84-1 C₁₅H₁₅N₃O₂S 
• 119869-14-6 [5-(2,4-Dimethyl-phenoxymethyl)-[1,3,4]thiadiazol-2-yl]-[1-(4-methoxy-phenyl)-meth-(Z)-ylidene]-amine 
• 119869-05-5 [5-(2,4-Dimethyl-phenoxymethyl)-[1,3,4]thiadiazol-2-yl]-[1-phenyl-meth-(Z)-ylidene]-amine 

Relevant articles and documents

Synthesis, evaluation and in silico molecular modeling of pyrroyl-1,3,4-thiadiazole inhibitors of InhA

Enoyl acyl carrier protein reductase (ENR) is an essential type II fatty acid synthase (FAS-II) pathway enzyme that is an attractive target for designing novel antitubercular agents. Herein, we report sixty-eight novel pyrrolyl substituted aryloxy-1,3,4-thiadiazoles synthesized by three-step optimization processes. Three-dimensional quantitative structure-activity relationships (3D-QSAR) were established for pyrrolyl substituted aryloxy-1,3,4-thiadiazole series of InhA inhibitors using the comparative molecular field analysis (CoMFA). Docking analysis of the crystal structure of ENR performed by using Surflex-Dock in Sybyl-X 2.0 software indicates the occupation of pyrrolyl substituted aryloxy 1,3,4-thiadiazole into hydrophobic pocket of InhA enzyme. Based on docking and database alignment rules, two computational models were established to compare their statistical results. The analysis of 3D contour plots allowed us to investigate the effect of different substituent groups at different positions of the common scaffold. In vitro testing of ligands using biological assays substantiated the efficacy of ligands that were screened through in silico methods.

Synthesis of some new 2-aryloxymethyl-1,3,4-thiadiazolo[2,3-b]quinazol-4-ones as antifungal agents

Some quinazolones derivatives of 2-aryloxymethyl-1,3,4-thiadiazolo-[3,2-b]quinazol-4-one have been synthesized and assayed for their possible antifungal activity against Alternaria porri and Helminthosporium oryzae and were compared with standard drug carbendazim. Some of the compounds show notable activity. The structures of these compounds have been elucidated by IR, NMR and elemental analysis.